#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:34:59 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570543.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570543
loop_
_publ_author_name
'Hasebe, Shodai'
'Hagiwara, Yuki'
'Ueno, Takashi'
'Asahi, Toru'
'Koshima, Hideko'
_publ_section_title
;
 Negative to positive axial thermal expansion switching of an organic
 crystal: contribution to multistep photoactuation.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1088
_journal_page_last               1097
_journal_paper_doi               10.1039/d3sc04796b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C21 H26 N2 O3'
_chemical_formula_sum            'C21 H26 N2 O3'
_chemical_formula_weight         354.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-31 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                101.000(7)
_cell_angle_beta                 92.143(6)
_cell_angle_gamma                101.307(7)
_cell_formula_units_Z            2
_cell_length_a                   6.0467(10)
_cell_length_b                   10.3324(17)
_cell_length_c                   16.871(3)
_cell_measurement_reflns_used    6722
_cell_measurement_temperature    330.35
_cell_measurement_theta_max      68
_cell_measurement_theta_min      4
_cell_volume                     1011.5(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      330.35
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11190
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.170
_diffrn_reflns_theta_min         4.456
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR(Rigaku,1995)
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1058P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1754
_reflns_number_total             3605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04796b3.cif
_cod_data_source_block           57point2degC
_cod_depositor_comments
'Adding full bibliography for 1570536--1570543.cif.'
_cod_database_code               1570543
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C00I \\sim C00R \\sim C1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C00Q \\sim C00I \\sim C00P \\sim C00O: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C00I, C2, C00R, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00Q, C00I, C00P, C00O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C00R)=Sof(H00Z)=Sof(H)=Sof(HA)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(1)
 Sof(C00O)=Sof(H00Q)=Sof(H00R)=Sof(H00S)=Sof(C00P)=Sof(H00T)=Sof(H00U)=
 Sof(H00V)=Sof(C00Q)=Sof(H00W)=Sof(H00X)=Sof(H00Y)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00J(H00J),
 C00K(H00K)
5.b Idealised Me refined as rotating group:
 C00L(H00B,H00D,H00H), C00M(H00I,H00L,H00M), C00N(H00N,H00O,H00P), C00O(H00Q,
 H00R,H00S), C00P(H00T,H00U,H00V), C00Q(H00W,H00X,H00Y), C00R(H00Z,H,HA),
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
5.c Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.6457(4) 0.60027(19) 0.68321(13) 0.0929(7) Uani 1 1 d . . . . .
H001 H 0.7321 0.5593 0.6576 0.139 Uiso 1 1 calc R U . . .
N002 N 0.8080(4) 0.3923(2) 0.61830(15) 0.0829(8) Uani 1 1 d . . . . .
N3 N 0.8437(7) 0.0141(3) 0.39905(19) 0.1011(10) Uani 1 1 d . . . . .
O8 O 0.6439(6) -0.0274(3) 0.40324(17) 0.1407(12) Uani 1 1 d . . . . .
C005 C 0.5560(5) 0.3890(3) 0.72520(16) 0.0725(8) Uani 1 1 d . . . . .
C006 C 0.5371(5) 0.5241(3) 0.73317(17) 0.0732(8) Uani 1 1 d . . . . .
O007 O 0.9602(5) -0.0431(3) 0.35327(17) 0.1377(11) Uani 1 1 d . . . . .
C008 C 0.3108(5) 0.3617(3) 0.83349(17) 0.0744(9) Uani 1 1 d . . . . .
C009 C 0.4037(5) 0.5809(3) 0.79018(17) 0.0727(8) Uani 1 1 d . . . . .
C00A C 0.8295(5) 0.2016(3) 0.51079(18) 0.0785(9) Uani 1 1 d . . . . .
H00A H 0.6816 0.1601 0.5165 0.094 Uiso 1 1 calc R U . . .
C00B C 0.9281(6) 0.3235(3) 0.55971(18) 0.0762(9) Uani 1 1 d . . . . .
C00C C 0.6925(5) 0.3284(3) 0.66606(18) 0.0807(9) Uani 1 1 d . . . . .
H00C H 0.6964 0.2379 0.6626 0.097 Uiso 1 1 calc R U . . .
C00D C 0.9543(7) 0.1424(3) 0.45324(19) 0.0801(9) Uani 1 1 d . . . . .
C00E C 0.2966(5) 0.4969(3) 0.83841(17) 0.0767(9) Uani 1 1 d . . . . .
H00E H 0.2082 0.5332 0.8772 0.092 Uiso 1 1 calc R U . . .
C00F C 0.4413(5) 0.3115(3) 0.77554(18) 0.0774(9) Uani 1 1 d . . . . .
H00F H 0.4537 0.2219 0.7696 0.093 Uiso 1 1 calc R U . . .
C00G C 1.1481(6) 0.3827(3) 0.5496(2) 0.0877(10) Uani 1 1 d . . . . .
H00G H 1.2141 0.4659 0.5818 0.105 Uiso 1 1 calc R U . . .
C00H C 0.3773(6) 0.7277(3) 0.79912(19) 0.0820(9) Uani 1 1 d . . . . .
C00I C 0.1850(6) 0.2793(3) 0.88942(19) 0.0823(9) Uani 1 1 d . U . . .
C00J C 1.2707(6) 0.3206(4) 0.4928(2) 0.0953(10) Uani 1 1 d . . . . .
H00J H 1.4197 0.3610 0.4877 0.114 Uiso 1 1 calc R U . . .
C00K C 1.1737(7) 0.1985(4) 0.4433(2) 0.0890(10) Uani 1 1 d . . . . .
H00K H 1.2548 0.1556 0.4045 0.107 Uiso 1 1 calc R U . . .
C00L C 0.2686(6) 0.7485(3) 0.7197(2) 0.1096(12) Uani 1 1 d . . . . .
H00B H 0.3669 0.7329 0.6771 0.164 Uiso 1 1 calc R U . . .
H00D H 0.2452 0.8391 0.7267 0.164 Uiso 1 1 calc R U . . .
H00H H 0.1259 0.6863 0.7059 0.164 Uiso 1 1 calc R U . . .
C00M C 0.6073(6) 0.8241(3) 0.8199(2) 0.1103(12) Uani 1 1 d . . . . .
H00I H 0.6754 0.8112 0.8693 0.165 Uiso 1 1 calc R U . . .
H00L H 0.5874 0.9154 0.8265 0.165 Uiso 1 1 calc R U . . .
H00M H 0.7036 0.8064 0.7769 0.165 Uiso 1 1 calc R U . . .
C00N C 0.2225(6) 0.7645(3) 0.8662(2) 0.1128(12) Uani 1 1 d . . . . .
H00N H 0.0765 0.7054 0.8539 0.169 Uiso 1 1 calc R U . . .
H00O H 0.2068 0.8560 0.8695 0.169 Uiso 1 1 calc R U . . .
H00P H 0.2875 0.7551 0.9170 0.169 Uiso 1 1 calc R U . . .
C00O C 0.2350(12) 0.1392(6) 0.8783(4) 0.134(3) Uani 0.748(6) 1 d . U P A 1
H00Q H 0.1891 0.0918 0.8236 0.201 Uiso 0.748(6) 1 calc R U P A 1
H00R H 0.1532 0.0911 0.9151 0.201 Uiso 0.748(6) 1 calc R U P A 1
H00S H 0.3943 0.1458 0.8890 0.201 Uiso 0.748(6) 1 calc R U P A 1
C00P C 0.2571(12) 0.3502(6) 0.9778(3) 0.124(2) Uani 0.748(6) 1 d . U P A 1
H00T H 0.4165 0.3569 0.9883 0.186 Uiso 0.748(6) 1 calc R U P A 1
H00U H 0.1755 0.2992 1.0133 0.186 Uiso 0.748(6) 1 calc R U P A 1
H00V H 0.2245 0.4389 0.9869 0.186 Uiso 0.748(6) 1 calc R U P A 1
C00Q C -0.0665(9) 0.2678(7) 0.8744(5) 0.139(3) Uani 0.748(6) 1 d . U P A 1
H00W H -0.0994 0.3563 0.8817 0.209 Uiso 0.748(6) 1 calc R U P A 1
H00X H -0.1450 0.2197 0.9118 0.209 Uiso 0.748(6) 1 calc R U P A 1
H00Y H -0.1149 0.2201 0.8200 0.209 Uiso 0.748(6) 1 calc R U P A 1
C00R C 0.012(3) 0.1477(16) 0.8333(9) 0.109(5) Uani 0.252(6) 1 d . U P A 2
H00Z H -0.0814 0.1775 0.7961 0.163 Uiso 0.252(6) 1 calc R U P A 2
H H -0.0817 0.1000 0.8675 0.163 Uiso 0.252(6) 1 calc R U P A 2
HA H 0.0986 0.0890 0.8035 0.163 Uiso 0.252(6) 1 calc R U P A 2
C1 C 0.352(3) 0.2197(19) 0.9355(11) 0.111(5) Uani 0.252(6) 1 d . U P A 2
H1A H 0.4221 0.1620 0.8976 0.167 Uiso 0.252(6) 1 calc R U P A 2
H1B H 0.2715 0.1685 0.9713 0.167 Uiso 0.252(6) 1 calc R U P A 2
H1C H 0.4655 0.2914 0.9665 0.167 Uiso 0.252(6) 1 calc R U P A 2
C2 C 0.036(4) 0.3503(17) 0.9442(13) 0.126(6) Uani 0.252(6) 1 d . U P A 2
H2A H 0.1240 0.4326 0.9759 0.189 Uiso 0.252(6) 1 calc R U P A 2
H2B H -0.0296 0.2932 0.9796 0.189 Uiso 0.252(6) 1 calc R U P A 2
H2C H -0.0829 0.3703 0.9121 0.189 Uiso 0.252(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 O001 H001 109.5 . . ?
C00C N002 C00B 119.9(3) . . ?
O8 N3 O007 124.2(4) . . ?
O8 N3 C00D 118.2(4) . . ?
O007 N3 C00D 117.6(4) . . ?
C006 C005 C00C 121.7(3) . . ?
C00F C005 C006 119.2(3) . . ?
C00F C005 C00C 119.1(3) . . ?
O001 C006 C005 119.7(3) . . ?
O001 C006 C009 119.3(3) . . ?
C009 C006 C005 121.1(3) . . ?
C00E C008 C00I 120.6(3) . . ?
C00F C008 C00E 115.8(3) . . ?
C00F C008 C00I 123.6(3) . . ?
C006 C009 C00H 122.0(3) . . ?
C00E C009 C006 116.0(3) . . ?
C00E C009 C00H 121.9(3) . . ?
C00B C00A H00A 120.7 . . ?
C00D C00A H00A 120.7 . . ?
C00D C00A C00B 118.7(3) . . ?
C00A C00B N002 121.8(3) . . ?
C00A C00B C00G 119.2(3) . . ?
C00G C00B N002 118.9(3) . . ?
N002 C00C C005 123.7(3) . . ?
N002 C00C H00C 118.2 . . ?
C005 C00C H00C 118.2 . . ?
C00A C00D N3 118.1(3) . . ?
C00K C00D N3 119.0(4) . . ?
C00K C00D C00A 122.9(3) . . ?
C008 C00E H00E 117.3 . . ?
C009 C00E C008 125.3(3) . . ?
C009 C00E H00E 117.3 . . ?
C005 C00F H00F 118.7 . . ?
C008 C00F C005 122.6(3) . . ?
C008 C00F H00F 118.7 . . ?
C00B C00G H00G 119.5 . . ?
C00J C00G C00B 121.1(3) . . ?
C00J C00G H00G 119.5 . . ?
C009 C00H C00L 110.0(3) . . ?
C00M C00H C009 110.5(3) . . ?
C00M C00H C00L 109.4(2) . . ?
C00M C00H C00N 108.2(3) . . ?
C00N C00H C009 111.4(3) . . ?
C00N C00H C00L 107.2(3) . . ?
C008 C00I C00P 109.3(3) . . ?
C008 C00I C00R 108.2(5) . . ?
C008 C00I C1 109.8(6) . . ?
C00O C00I C008 112.3(3) . . ?
C00O C00I C00P 107.6(4) . . ?
C00Q C00I C008 109.7(3) . . ?
C00Q C00I C00O 109.1(4) . . ?
C00Q C00I C00P 108.7(4) . . ?
C1 C00I C00R 105.0(10) . . ?
C2 C00I C008 115.1(6) . . ?
C2 C00I C00R 105.0(11) . . ?
C2 C00I C1 113.0(11) . . ?
C00G C00J H00J 119.9 . . ?
C00G C00J C00K 120.2(3) . . ?
C00K C00J H00J 119.9 . . ?
C00D C00K C00J 117.9(3) . . ?
C00D C00K H00K 121.0 . . ?
C00J C00K H00K 121.0 . . ?
C00H C00L H00B 109.5 . . ?
C00H C00L H00D 109.5 . . ?
C00H C00L H00H 109.5 . . ?
H00B C00L H00D 109.5 . . ?
H00B C00L H00H 109.5 . . ?
H00D C00L H00H 109.5 . . ?
C00H C00M H00I 109.5 . . ?
C00H C00M H00L 109.5 . . ?
C00H C00M H00M 109.5 . . ?
H00I C00M H00L 109.5 . . ?
H00I C00M H00M 109.5 . . ?
H00L C00M H00M 109.5 . . ?
C00H C00N H00N 109.5 . . ?
C00H C00N H00O 109.5 . . ?
C00H C00N H00P 109.5 . . ?
H00N C00N H00O 109.5 . . ?
H00N C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
C00I C00O H00Q 109.5 . . ?
C00I C00O H00R 109.5 . . ?
C00I C00O H00S 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
H00Q C00O H00S 109.5 . . ?
H00R C00O H00S 109.5 . . ?
C00I C00P H00T 109.5 . . ?
C00I C00P H00U 109.5 . . ?
C00I C00P H00V 109.5 . . ?
H00T C00P H00U 109.5 . . ?
H00T C00P H00V 109.5 . . ?
H00U C00P H00V 109.5 . . ?
C00I C00Q H00W 109.5 . . ?
C00I C00Q H00X 109.5 . . ?
C00I C00Q H00Y 109.5 . . ?
H00W C00Q H00X 109.5 . . ?
H00W C00Q H00Y 109.5 . . ?
H00X C00Q H00Y 109.5 . . ?
C00I C00R H00Z 109.5 . . ?
C00I C00R H 109.5 . . ?
C00I C00R HA 109.5 . . ?
H00Z C00R H 109.5 . . ?
H00Z C00R HA 109.5 . . ?
H C00R HA 109.5 . . ?
C00I C1 H1A 109.5 . . ?
C00I C1 H1B 109.5 . . ?
C00I C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00I C2 H2A 109.5 . . ?
C00I C2 H2B 109.5 . . ?
C00I C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 H001 0.8200 . ?
O001 C006 1.361(3) . ?
N002 C00B 1.413(4) . ?
N002 C00C 1.280(3) . ?
N3 O8 1.210(3) . ?
N3 O007 1.213(3) . ?
N3 C00D 1.479(4) . ?
C005 C006 1.404(4) . ?
C005 C00C 1.447(4) . ?
C005 C00F 1.389(3) . ?
C006 C009 1.396(4) . ?
C008 C00E 1.404(3) . ?
C008 C00F 1.368(3) . ?
C008 C00I 1.516(4) . ?
C009 C00E 1.386(3) . ?
C009 C00H 1.536(4) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.377(4) . ?
C00A C00D 1.376(4) . ?
C00B C00G 1.382(4) . ?
C00C H00C 0.9300 . ?
C00D C00K 1.370(4) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00J 1.372(4) . ?
C00H C00L 1.540(4) . ?
C00H C00M 1.529(4) . ?
C00H C00N 1.534(4) . ?
C00I C00O 1.515(6) . ?
C00I C00P 1.536(6) . ?
C00I C00Q 1.510(6) . ?
C00I C00R 1.648(15) . ?
C00I C1 1.539(16) . ?
C00I C2 1.508(15) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.380(4) . ?
C00K H00K 0.9300 . ?
C00L H00B 0.9600 . ?
C00L H00D 0.9600 . ?
C00L H00H 0.9600 . ?
C00M H00I 0.9600 . ?
C00M H00L 0.9600 . ?
C00M H00M 0.9600 . ?
C00N H00N 0.9600 . ?
C00N H00O 0.9600 . ?
C00N H00P 0.9600 . ?
C00O H00Q 0.9600 . ?
C00O H00R 0.9600 . ?
C00O H00S 0.9600 . ?
C00P H00T 0.9600 . ?
C00P H00U 0.9600 . ?
C00P H00V 0.9600 . ?
C00Q H00W 0.9600 . ?
C00Q H00X 0.9600 . ?
C00Q H00Y 0.9600 . ?
C00R H00Z 0.9600 . ?
C00R H 0.9600 . ?
C00R HA 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C006 C009 C00E 179.4(3) . . . . ?
O001 C006 C009 C00H -0.7(4) . . . . ?
N002 C00B C00G C00J -179.2(3) . . . . ?
N3 C00D C00K C00J 177.8(3) . . . . ?
O8 N3 C00D C00A 6.0(5) . . . . ?
O8 N3 C00D C00K -172.9(3) . . . . ?
C005 C006 C009 C00E 1.1(4) . . . . ?
C005 C006 C009 C00H -179.0(3) . . . . ?
C006 C005 C00C N002 1.4(5) . . . . ?
C006 C005 C00F C008 -0.5(5) . . . . ?
C006 C009 C00E C008 -0.7(5) . . . . ?
C006 C009 C00H C00L 61.4(4) . . . . ?
C006 C009 C00H C00M -59.4(4) . . . . ?
C006 C009 C00H C00N -179.8(3) . . . . ?
O007 N3 C00D C00A -173.9(3) . . . . ?
O007 N3 C00D C00K 7.3(4) . . . . ?
C00A C00B C00G C00J -1.3(5) . . . . ?
C00A C00D C00K C00J -1.0(5) . . . . ?
C00B N002 C00C C005 -177.0(3) . . . . ?
C00B C00A C00D N3 -177.7(2) . . . . ?
C00B C00A C00D C00K 1.1(4) . . . . ?
C00B C00G C00J C00K 1.4(5) . . . . ?
C00C N002 C00B C00A 47.2(4) . . . . ?
C00C N002 C00B C00G -134.9(3) . . . . ?
C00C C005 C006 O001 1.3(4) . . . . ?
C00C C005 C006 C009 179.6(3) . . . . ?
C00C C005 C00F C008 179.3(3) . . . . ?
C00D C00A C00B N002 177.9(2) . . . . ?
C00D C00A C00B C00G 0.1(4) . . . . ?
C00E C008 C00F C005 0.9(4) . . . . ?
C00E C008 C00I C00O -176.1(4) . . . . ?
C00E C008 C00I C00P -56.7(5) . . . . ?
C00E C008 C00I C00Q 62.4(5) . . . . ?
C00E C008 C00I C00R 121.3(8) . . . . ?
C00E C008 C00I C1 -124.6(9) . . . . ?
C00E C008 C00I C2 4.2(12) . . . . ?
C00E C009 C00H C00L -118.7(3) . . . . ?
C00E C009 C00H C00M 120.5(3) . . . . ?
C00E C009 C00H C00N 0.1(4) . . . . ?
C00F C005 C006 O001 -178.9(2) . . . . ?
C00F C005 C006 C009 -0.6(4) . . . . ?
C00F C005 C00C N002 -178.4(3) . . . . ?
C00F C008 C00E C009 -0.3(5) . . . . ?
C00F C008 C00I C00O 4.5(6) . . . . ?
C00F C008 C00I C00P 123.9(4) . . . . ?
C00F C008 C00I C00Q -117.0(5) . . . . ?
C00F C008 C00I C00R -58.1(8) . . . . ?
C00F C008 C00I C1 56.0(9) . . . . ?
C00F C008 C00I C2 -175.2(11) . . . . ?
C00G C00J C00K C00D -0.3(5) . . . . ?
C00H C009 C00E C008 179.4(3) . . . . ?
C00I C008 C00E C009 -179.8(3) . . . . ?
C00I C008 C00F C005 -179.7(3) . . . . ?
